(2E)-3-[4-(benzyloxy)phenyl]-1-[2,4-bis(benzyloxy)-5-methoxyphenyl]prop-2-en-1-one

• ChemBase ID: 172895
• Molecular Formular: C37H32O5
• Molecular Mass: 556.64698
• Monoisotopic Mass: 556.22497412
• SMILES: c1c(ccc(c1)/C=C/C(=O)c1c(cc(c(c1)OC)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(cc2)OCc2ccccc2)c(cc1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C37H32O5/c1-39-36-23-33(34(38)22-19-28-17-20-32(21-18-28)40-25-29-11-5-2-6-12-29)35(41-26-30-13-7-3-8-14-30)24-37(36)42-27-31-15-9-4-10-16-31/h2-24H,25-27H2,1H3/b22-19+
• InChIKey: CHBXDWPYZJLIBN-ZBJSNUHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(benzyloxy)phenyl]-1-[2,4-bis(benzyloxy)-5-methoxyphenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-[4-(benzyloxy)phenyl]-1-[2,4-bis(benzyloxy)-5-methoxyphenyl]prop-2-en-1-one
• Synonyms: 1-[5-Methoxy-2,4-bis(phenylmethoxy)phenyl]-3-[4-(phenylmethoxy)phenyl]-2-propen-1-one

Database IDs

• CAS Number: 58115-18-7
• PubChem SID: 164228805
• PubChem CID: 11060730

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 8.43306
• LogD (pH = 7.4): 8.43306
• Log P: 8.43306
• Molar Refractivity: 166.5676 cm^3
• Polarizability: 64.219124 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 16.608944
• H Acceptors: 5

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M261150

Intermediate in the synthesis of Glycitein (G635400).